MMsINC Database Search


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MMsINC code: MMs00281876

Type: Neutral
Formula: C₁₇H₁₅N₃O₆S

SMILES:

S(c1ccccc1C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C17H15N3O6S/c21-17(18-7-9-26-10-8-18)13-3-1-2-4-15(13)27-16-6-5-12(19(22)23)11-14(16)20(24)25/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.979 kcal/mol

Physical Properties
Molecular Weight: 389.388 g/mol	logS: -6.14222	SlogP: 3.1266	Reactive groups: 0

Topological Properties
Globularity: 0.122823	Sterimol/B1: 2.45334	Sterimol/B2: 4.38323	Sterimol/B3: 4.42282
Sterimol/B4: 7.45846	Sterimol/L: 16.2914

Surface and Volume Properties
Accessible surface: 572.775	Positive charged surface: 296.117	Negative charged surface: 276.658	Volume: 322.125
Hydrophobic surface: 379.721	Hydrophilic surface: 193.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.